N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide

C22H18BrF2N5O2 — CID 18728048

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-5-13(6-4-12)21(31)28-18-10-17(25)16(24)9-15(18)22(32)29-19-8-7-14(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-
InChIKeyNFMKCJNOSWPZII-QOMWVZHYSA-N
MW502.32 g/mol
LogP4.51
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide

N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide (PubChem CID 18728048) has the molecular formula C22H18BrF2N5O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide
PubChem CID18728048
Molecular FormulaC22H18BrF2N5O2
Molecular Weight502.32 g/mol
Exact Mass501.06
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-5-13(6-4-12)21(31)28-18-10-17(25)16(24)9-15(18)22(32)29-19-8-7-14(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-
InChIKeyNFMKCJNOSWPZII-QOMWVZHYSA-N
XLogP4.51
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide (CID 18728048) is N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide?
The InChIKey is NFMKCJNOSWPZII-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O2/c1-30(2)20(26)12-3-5-13(6-4-12)21(31)28-18-10-17(25)16(24)9-15(18)22(32)29-19-8-7-14(23)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)/b26-20-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide?
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide has a molecular weight of 502.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-4,5-difluorobenzamide is sourced from PubChem (CID 18728048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).